5-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 634174
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-3-8-22-15(2)16(13-19-22)17(23)20-18(6-4-5-7-18)14-21-9-11-24-12-10-21/h13H,3-12,14H2,1-2H3,(H,20,23)
• InChIKey: CTUIRQLHEONKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.969523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2656277
• LogD (pH = 7.4): 1.5248203
• Log P: 1.6329286
• 摩尔折射率: 106.7552 cm^3
• 极化性: 36.368183 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6